N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid

C34H41Cl2N3O4 — CID 67424528

IUPACN-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1.COc1ccc(C(C)N(C)C(=O)O)cc1
InChIInChI=1S/C23H26Cl2N2O.C11H15NO3/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-8(12(2)11(13)14)9-4-6-10(15-3)7-5-9/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28);4-8H,1-3H3,(H,13,14)/t18-,20+;/m0./s1
InChIKeyZTBDTMSGPBNZSM-VKLKMBQZSA-N
MW626.63 g/mol
LogP7.59
Rot. Bonds8

About N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid

N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid (PubChem CID 67424528) has the molecular formula C34H41Cl2N3O4 and a molecular weight of 626.63 g/mol. Its IUPAC name is N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid.

Molecular Properties

Compound NameN-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid
PubChem CID67424528
Molecular FormulaC34H41Cl2N3O4
Molecular Weight626.63 g/mol
Exact Mass625.25
IUPAC NameN-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1.COc1ccc(C(C)N(C)C(=O)O)cc1
InChIInChI=1S/C23H26Cl2N2O.C11H15NO3/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-8(12(2)11(13)14)9-4-6-10(15-3)7-5-9/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28);4-8H,1-3H3,(H,13,14)/t18-,20+;/m0./s1
InChIKeyZTBDTMSGPBNZSM-VKLKMBQZSA-N
XLogP7.59
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid?
The IUPAC name of N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid (CID 67424528) is N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid.
What is the SMILES notation for N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid?
The canonical SMILES for N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1.COc1ccc(C(C)N(C)C(=O)O)cc1.
What is the InChIKey of N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid?
The InChIKey is ZTBDTMSGPBNZSM-VKLKMBQZSA-N. The full InChI is InChI=1S/C23H26Cl2N2O.C11H15NO3/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-8(12(2)11(13)14)9-4-6-10(15-3)7-5-9/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28);4-8H,1-3H3,(H,13,14)/t18-,20+;/m0./s1.
What are the key properties of N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid?
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid has a molecular weight of 626.63 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid is sourced from PubChem (CID 67424528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).